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- ChemComp-F9X: (2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: F9X
NameName: (2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic acid

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Chemical information

Composition
Formula: C13H21N2O8P / Number of atoms: 45 / Formula weight: 364.288 / Formal charge: 0
Others

7bxr

Type: non-polymer / PDB classification: HETAIN / Three letter code: F9X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BXR
History
Create componentApr 22, 2020
Initial releaseApr 21, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1

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InChIKey

InChI 1.03BXUMTZWSUSTQMU-MNOVXSKESA-N

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PDB entries

Showing all 1 items

PDB-7bxr:
2-amino-3-ketobutyrate CoA ligase from Cupriavidus necator 3-Hydroxynorvaline binding form

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